Empenthrin-EZ_CONF121_water

Title:	Empenthrin-EZ_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419972
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF121_water
O	-0.783472	-1.028714	-0.181908
O	-0.166859	0.340009	1.480871
C	1.695333	1.510695	-0.758199
C	2.492837	0.655111	0.162032
C	1.222707	0.093497	-0.451411
C	0.955315	2.702611	-0.201513
C	2.186006	1.728405	-2.168908
C	3.811871	0.086361	-0.218348
C	0.049320	-0.155657	0.398093
C	4.319439	-1.047495	0.272045
C	3.596875	-1.913044	1.256905
C	5.673971	-1.539282	-0.135126
C	-2.061819	-1.259502	0.444617
C	-3.040122	-0.197579	0.000886
C	-2.471146	-2.599453	0.037707
C	-3.407187	-0.209751	-1.451662
C	-3.481730	0.678174	0.905282
C	-4.398187	1.834278	0.662171
C	-2.825644	-3.695426	-0.300419
C	-3.624450	3.149423	0.586738
H	2.386848	0.907441	1.214350
H	1.351336	-0.613234	-1.263129
H	0.025242	2.879193	-0.746106
H	0.715883	2.606583	0.854858
H	1.572617	3.596015	-0.312666
H	2.657798	0.842297	-2.592684
H	1.357127	2.006032	-2.822158
H	2.914499	2.541253	-2.197624
H	4.406761	0.655212	-0.927373
H	4.152898	-1.972582	2.196246
H	2.592805	-1.559887	1.486169
H	3.516686	-2.937132	0.884085
H	6.156261	-0.872914	-0.849919
H	6.331482	-1.638791	0.732283
H	5.608548	-2.532337	-0.586838
H	-1.955982	-1.244442	1.532389
H	-4.059503	-1.053519	-1.688726
H	-3.920688	0.699077	-1.756994
H	-2.522464	-0.310305	-2.082830
H	-3.120218	0.581283	1.925696
H	-5.119183	1.889725	1.481418
H	-4.978954	1.697562	-0.250577
H	-3.137370	-4.675655	-0.585806
H	-4.300442	3.994715	0.454819
H	-3.047396	3.324752	1.495788
H	-2.926652	3.143703	-0.252112

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.442209
O1	C9	1.338720
O2	C9	1.210300
C3	C5	1.525105
C3	C6	1.509367
C3	C4	1.488241
C3	C7	1.509390
C4	C5	1.518207
C4	H21	1.087326
C4	C8	1.485940
C5	H22	1.083928
C5	C9	1.469888
C6	H24	1.087414
C6	H25	1.091599
C6	H23	1.092153
C7	H26	1.089661
C7	H27	1.091262
C7	H28	1.091901
C8	C10	1.335567
C8	H29	1.086371
C10	C11	1.497071
C10	C12	1.497464
C11	H30	1.093192
C11	H31	1.088778
C11	H32	1.092786
C12	H35	1.092924
C12	H33	1.089761
C12	H34	1.092987
C13	H36	1.093012
C13	C14	1.510515
C13	C15	1.458970
C14	C16	1.498259
C14	C17	1.334126
C15	C19	1.200481
C16	H37	1.092547
C16	H39	1.091430
C16	H38	1.087603
C17	H40	1.086887
C17	C18	1.495183
C18	C20	1.527732
C18	H41	1.092738
C18	H42	1.090454
C19	H43	1.067459
C20	H45	1.090919
C20	H46	1.091157
C20	H44	1.090361

Solvation input


CPCM Dielectric	-0.02382246Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-851.99805391	Eh
Nuclear Repulsion	1563.66112627	Eh
Electronic Energy	-2415.65918018	Eh
One Electron Energy	-4261.08258072	Eh
Two Electron Energy	1845.42340054	Eh
Potential Energy	-1699.97926198	Eh
Kinetic Energy	847.98120807	Eh
Virial Ratio	2.00473695
Dispersion correction	-0.021201524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.24694	-6.18798	0.05896
y	11.30401	-11.29645	0.00756
z	-4.75680	3.83079	-0.92602
μ [Debye]			2.35859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99805391	Eh
Final Single Point Energy	-852.01925543
CPCM Dielectric	-0.02382246	Eh
Nuclear Repulsion	1563.66112627	Eh
Dispersion correction	-0.021201524	Eh

Report data

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